Binder profile

ZINC113264413

Virtual-screening candidate from ZINC.

Bound to: PA2840 — ATP-dependent RNA helicase

Via homolog UniProt Q9BUQ8 C21H19NO2

Tanimoto 0.78

Mol. weight 317.39 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC113264413
UniProt (similar protein): Q9BUQ8
Tanimoto: 0.778
Target protein: PA2840

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 317.39 Da

LogP (Crippen) 3.98

H-bond donors 2

H-bond acceptors 2

TPSA 63.32 Å²

Rotatable bonds 5

Aromatic rings 3 / 3

Heavy atoms 24

Fraction sp³ C 0.10

Formula C21H19NO2

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 317.4
LogP ≤ 5 3.98
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 2

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 63.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

N[C@@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O

InChI

InChI=1S/C21H19NO2/c22-20(21(23)24)14-15-6-8-17(9-7-15)19-12-10-18(11-13-19)16-4-2-1-3-5-16/h1-13,20H,14,22H2,(H,23,24)/t20-/m0/s1

InChIKey

VVJSFKRZWZKXLP-FQEVSTJZSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Query: PHE
Homolog: Q9BUQ8

External resources

Open this ligand in third-party databases and cheminformatics tools.

ZINC ZINC15 ZINC113264413 →
ZINC ZINC20 ZINC113264413 →
UniProt UniProt Q9BUQ8 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC113264413”) →

Other binders for this protein

Quick navigation to other ligands bound to PA2840.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)